#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:49:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179991 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/85/7028520.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7028520
loop_
_publ_author_name
'Arroyo, Marta'
'Gómez-Iglesias, Patricia'
'Antón, Noelia'
'García-Rodríguez, Raúl'
'Alegria, Elisabete C. B. A.'
'Pombeiro, Armando J. L.'
'Miguel, Daniel'
'Villafañe, Fernando'
_publ_section_title
;
 Homo- and heteropolymetallic 3-(2-pyridyl)pyrazolate manganese and
 rhenium complexes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4009
_journal_page_last               4020
_journal_paper_doi               10.1039/c3dt53439a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C49 H47 Mn3 N12 O8'
_chemical_formula_weight         1096.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.795(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.466(4)
_cell_length_b                   11.453(2)
_cell_length_c                   23.586(5)
_cell_measurement_reflns_used    948
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.522
_cell_measurement_theta_min      2.338
_cell_volume                     5147.3(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23566
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.784342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDDLE
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.00058(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         7420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0705P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                4958
_reflns_number_total             7420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53439a.txt
_cod_data_source_block           Compound_4a_ma297am
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5147.6(18)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7028520
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.30322(3) 0.74654(5) 0.20308(2) 0.04833(18) Uani 1 1 d .
C1 C 0.3545(2) 0.6856(4) 0.15491(17) 0.0561(10) Uani 1 1 d .
O1 O 0.38991(17) 0.6442(3) 0.12712(13) 0.0874(10) Uani 1 1 d .
C2 C 0.3796(2) 0.8247(4) 0.23984(17) 0.0627(11) Uani 1 1 d .
O2 O 0.43013(17) 0.8721(3) 0.26142(14) 0.0930(11) Uani 1 1 d .
C3 C 0.3320(2) 0.6253(4) 0.25149(17) 0.0591(11) Uani 1 1 d .
O3 O 0.35523(17) 0.5531(3) 0.28341(13) 0.0826(9) Uani 1 1 d .
N1 N 0.23582(16) 0.7991(3) 0.25663(12) 0.0513(8) Uani 1 1 d .
N2 N 0.21058(15) 0.6758(2) 0.16295(12) 0.0475(7) Uani 1 1 d .
N3 N 0.18934(16) 0.6160(3) 0.11243(12) 0.0525(8) Uani 1 1 d .
C11 C 0.2516(2) 0.8671(3) 0.30418(16) 0.0592(10) Uani 1 1 d .
H11 H 0.2961 0.9003 0.3134 0.071 Uiso 1 1 calc R
C12 C 0.2057(3) 0.8898(4) 0.33958(17) 0.0679(12) Uani 1 1 d .
H12 H 0.2189 0.9370 0.3721 0.081 Uiso 1 1 calc R
C13 C 0.1398(3) 0.8415(4) 0.32620(19) 0.0750(13) Uani 1 1 d .
H13 H 0.1074 0.8564 0.3493 0.090 Uiso 1 1 calc R
C14 C 0.1224(2) 0.7711(4) 0.27837(19) 0.0679(12) Uani 1 1 d .
H14 H 0.0781 0.7374 0.2690 0.082 Uiso 1 1 calc R
C15 C 0.1709(2) 0.7503(3) 0.24415(16) 0.0507(9) Uani 1 1 d .
C16 C 0.1581(2) 0.6792(3) 0.19202(16) 0.0507(9) Uani 1 1 d .
C17 C 0.1009(2) 0.6172(3) 0.16144(18) 0.0600(11) Uani 1 1 d .
H17 H 0.0578 0.6041 0.1716 0.072 Uiso 1 1 calc R
C18 C 0.1229(2) 0.5798(3) 0.11270(17) 0.0598(11) Uani 1 1 d .
H18 H 0.0957 0.5352 0.0835 0.072 Uiso 1 1 calc R
Mn2 Mn 0.19700(3) 0.49744(5) -0.09185(3) 0.0580(2) Uani 1 1 d .
C4 C 0.1902(2) 0.4287(4) -0.0242(2) 0.0683(12) Uani 1 1 d .
O4 O 0.1861(2) 0.3801(3) 0.01750(16) 0.1013(12) Uani 1 1 d .
C5 C 0.1373(3) 0.3916(4) -0.1312(2) 0.0791(13) Uani 1 1 d .
O5 O 0.0995(2) 0.3228(3) -0.15667(17) 0.1171(13) Uani 1 1 d .
C6 C 0.2687(3) 0.4024(4) -0.0969(2) 0.0748(13) Uani 1 1 d .
O6 O 0.3135(2) 0.3391(3) -0.10067(19) 0.1149(13) Uani 1 1 d .
N4 N 0.21519(18) 0.5867(3) -0.16492(13) 0.0651(9) Uani 1 1 d .
N5 N 0.26199(15) 0.6270(3) -0.05664(13) 0.0505(8) Uani 1 1 d .
N6 N 0.28853(16) 0.6604(3) -0.00144(13) 0.0542(8) Uani 1 1 d .
C19 C 0.1857(3) 0.5656(5) -0.2210(2) 0.0890(15) Uani 1 1 d .
H19 H 0.1501 0.5102 -0.2297 0.107 Uiso 1 1 calc R
C20 C 0.2067(3) 0.6241(6) -0.2661(2) 0.111(2) Uani 1 1 d .
H20 H 0.1860 0.6069 -0.3043 0.133 Uiso 1 1 calc R
C21 C 0.2581(4) 0.7069(6) -0.2541(3) 0.118(2) Uani 1 1 d .
H21 H 0.2722 0.7477 -0.2839 0.141 Uiso 1 1 calc R
C22 C 0.2884(3) 0.7290(5) -0.1975(2) 0.0903(15) Uani 1 1 d .
H22 H 0.3235 0.7850 -0.1885 0.108 Uiso 1 1 calc R
C23 C 0.2669(2) 0.6684(4) -0.15375(18) 0.0634(11) Uani 1 1 d .
C24 C 0.2941(2) 0.6867(3) -0.09300(17) 0.0561(10) Uani 1 1 d .
C25 C 0.3443(2) 0.7594(4) -0.0612(2) 0.0693(12) Uani 1 1 d .
H25 H 0.3749 0.8095 -0.0747 0.083 Uiso 1 1 calc R
C26 C 0.3386(2) 0.7405(4) -0.0051(2) 0.0658(11) Uani 1 1 d .
H26 H 0.3659 0.7780 0.0267 0.079 Uiso 1 1 calc R
Mn3 Mn 0.19894(3) 0.73091(4) 0.03670(2) 0.04468(18) Uani 1 1 d .
N7 N 0.20259(15) 0.8932(3) -0.02415(12) 0.0502(8) Uani 1 1 d .
N8 N 0.25510(15) 0.8726(2) 0.09108(12) 0.0463(7) Uani 1 1 d .
N9 N 0.27517(15) 0.8872(3) 0.14956(12) 0.0490(8) Uani 1 1 d .
C27 C 0.1847(2) 0.8967(4) -0.08183(17) 0.0584(10) Uani 1 1 d .
H27 H 0.1632 0.8313 -0.1011 0.070 Uiso 1 1 calc R
C28 C 0.1960(2) 0.9904(4) -0.11397(19) 0.0691(12) Uani 1 1 d .
H28 H 0.1828 0.9886 -0.1542 0.083 Uiso 1 1 calc R
C29 C 0.2268(3) 1.0868(4) -0.0864(2) 0.0833(14) Uani 1 1 d .
H29 H 0.2355 1.1516 -0.1076 0.100 Uiso 1 1 calc R
C30 C 0.2450(2) 1.0879(4) -0.02696(19) 0.0720(12) Uani 1 1 d .
H30 H 0.2654 1.1538 -0.0075 0.086 Uiso 1 1 calc R
C31 C 0.23248(19) 0.9887(3) 0.00369(16) 0.0514(9) Uani 1 1 d .
C32 C 0.25258(19) 0.9797(3) 0.06670(16) 0.0489(9) Uani 1 1 d .
C33 C 0.2701(2) 1.0637(3) 0.10912(17) 0.0635(11) Uani 1 1 d .
H33 H 0.2722 1.1442 0.1043 0.076 Uiso 1 1 calc R
C34 C 0.2839(2) 1.0018(3) 0.15989(17) 0.0597(10) Uani 1 1 d .
H34 H 0.2973 1.0348 0.1965 0.072 Uiso 1 1 calc R
N10 N 0.09476(15) 0.8198(3) 0.04781(13) 0.0504(8) Uani 1 1 d .
N11 N 0.11523(15) 0.6652(2) -0.03438(12) 0.0470(7) Uani 1 1 d .
N12 N 0.11610(16) 0.6063(3) -0.08449(13) 0.0546(8) Uani 1 1 d .
C35 C 0.0858(2) 0.8908(4) 0.09105(17) 0.0623(11) Uani 1 1 d .
H35 H 0.1247 0.9104 0.1195 0.075 Uiso 1 1 calc R
C36 C 0.0220(3) 0.9352(4) 0.0948(2) 0.0851(14) Uani 1 1 d .
H36 H 0.0177 0.9855 0.1248 0.102 Uiso 1 1 calc R
C37 C -0.0358(3) 0.9048(5) 0.0538(2) 0.0984(17) Uani 1 1 d .
H37 H -0.0799 0.9328 0.0564 0.118 Uiso 1 1 calc R
C38 C -0.0283(2) 0.8331(4) 0.0092(2) 0.0813(14) Uani 1 1 d .
H38 H -0.0670 0.8121 -0.0191 0.098 Uiso 1 1 calc R
C39 C 0.0382(2) 0.7921(3) 0.00680(16) 0.0530(10) Uani 1 1 d .
C40 C 0.05196(19) 0.7172(3) -0.04018(16) 0.0521(10) Uani 1 1 d .
C41 C 0.0110(2) 0.6912(4) -0.09389(19) 0.0724(12) Uani 1 1 d .
H41 H -0.0348 0.7148 -0.1089 0.087 Uiso 1 1 calc R
C42 C 0.0535(2) 0.6224(4) -0.12007(18) 0.0698(12) Uani 1 1 d .
H42 H 0.0407 0.5913 -0.1572 0.084 Uiso 1 1 calc R
C85 C 0.0230(9) 0.956(2) 0.5155(9) 0.310(10) Uani 1 1 d .
H85A H -0.0002 0.8982 0.5349 0.372 Uiso 1 1 calc R
H85B H 0.0646 0.9872 0.5409 0.372 Uiso 1 1 calc R
C86 C 0.0343(14) 0.919(2) 0.4542(13) 0.445(19) Uani 1 1 d .
H86A H -0.0092 0.8968 0.4284 0.534 Uiso 1 1 calc R
H86B H 0.0581 0.9784 0.4362 0.534 Uiso 1 1 calc R
C87 C 0.0783(14) 0.821(2) 0.4734(8) 0.466(19) Uani 1 1 d .
H87A H 0.0620 0.7820 0.5043 0.699 Uiso 1 1 calc R
H87B H 0.1257 0.8465 0.4869 0.699 Uiso 1 1 calc R
H87C H 0.0766 0.7671 0.4417 0.699 Uiso 1 1 calc R
O90 O 0.0358(5) 1.0254(14) 0.7569(6) 0.296(5) Uani 1 1 d .
C91 C 0.0686(10) 1.0560(16) 0.7201(8) 0.333(12) Uani 1 1 d .
H91A H 0.1070 1.1066 0.7377 0.399 Uiso 1 1 calc R
H91B H 0.0378 1.1001 0.6900 0.399 Uiso 1 1 calc R
C92 C 0.0927(14) 0.968(2) 0.6976(9) 0.386(16) Uani 1 1 d .
H92A H 0.1425 0.9796 0.6995 0.463 Uiso 1 1 calc R
H92B H 0.0699 0.9630 0.6571 0.463 Uiso 1 1 calc R
C93 C 0.0833(10) 0.8697(16) 0.7236(12) 0.366(15) Uani 1 1 d .
H93A H 0.1281 0.8358 0.7417 0.439 Uiso 1 1 calc R
H93B H 0.0580 0.8141 0.6960 0.439 Uiso 1 1 calc R
C94 C 0.0443(7) 0.8979(16) 0.7655(6) 0.224(6) Uani 1 1 d .
H94A H 0.0698 0.8793 0.8042 0.269 Uiso 1 1 calc R
H94B H -0.0006 0.8582 0.7583 0.269 Uiso 1 1 calc R
O95 O 0.0756(3) 0.4722(7) 0.6437(3) 0.185(2) Uani 1 1 d .
C96 C 0.0164(8) 0.4383(17) 0.6578(6) 0.307(10) Uani 1 1 d .
H96A H 0.0092 0.4802 0.6919 0.368 Uiso 1 1 calc R
H96B H 0.0181 0.3554 0.6663 0.368 Uiso 1 1 calc R
C97 C -0.0358(10) 0.461(3) 0.6129(14) 0.47(2) Uani 1 1 d .
H97A H -0.0802 0.4687 0.6254 0.563 Uiso 1 1 calc R
H97B H -0.0400 0.4002 0.5840 0.563 Uiso 1 1 calc R
C98 C -0.0165(10) 0.5683(17) 0.5908(11) 0.364(14) Uani 1 1 d .
H98A H -0.0371 0.5769 0.5500 0.437 Uiso 1 1 calc R
H98B H -0.0298 0.6343 0.6120 0.437 Uiso 1 1 calc R
C99 C 0.0576(8) 0.5562(12) 0.6002(7) 0.290(8) Uani 1 1 d .
H99A H 0.0716 0.5310 0.5650 0.348 Uiso 1 1 calc R
H99B H 0.0804 0.6300 0.6124 0.348 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 Mn1 C1 89.25(18) . .
C2 Mn1 C3 87.65(18) . .
C1 Mn1 C3 87.72(17) . .
C2 Mn1 N2 173.18(16) . .
C1 Mn1 N2 96.05(15) . .
C3 Mn1 N2 96.83(14) . .
C2 Mn1 N9 89.74(15) . .
C1 Mn1 N9 91.64(15) . .
C3 Mn1 N9 177.31(15) . .
N2 Mn1 N9 85.83(11) . .
C2 Mn1 N1 97.17(16) . .
C1 Mn1 N1 172.90(15) . .
C3 Mn1 N1 89.52(15) . .
N2 Mn1 N1 77.79(12) . .
N9 Mn1 N1 91.42(11) . .
O1 C1 Mn1 175.9(3) . .
O2 C2 Mn1 176.6(4) . .
O3 C3 Mn1 174.6(4) . .
C11 N1 C15 117.5(3) . .
C11 N1 Mn1 127.2(3) . .
C15 N1 Mn1 115.0(2) . .
C16 N2 N3 109.6(3) . .
C16 N2 Mn1 116.5(2) . .
N3 N2 Mn1 133.7(2) . .
C18 N3 N2 105.5(3) . .
C18 N3 Mn3 114.5(2) . .
N2 N3 Mn3 109.8(2) . .
N1 C11 C12 123.4(4) . .
C11 C12 C13 118.7(4) . .
C14 C13 C12 119.2(4) . .
C13 C14 C15 119.9(4) . .
N1 C15 C14 121.3(4) . .
N1 C15 C16 113.8(3) . .
C14 C15 C16 124.9(4) . .
N2 C16 C17 109.4(3) . .
N2 C16 C15 115.7(3) . .
C17 C16 C15 134.8(4) . .
C18 C17 C16 103.8(4) . .
N3 C18 C17 111.6(3) . .
C6 Mn2 C5 89.2(2) . .
C6 Mn2 C4 89.6(2) . .
C5 Mn2 C4 90.3(2) . .
C6 Mn2 N5 92.46(16) . .
C5 Mn2 N5 173.15(18) . .
C4 Mn2 N5 96.32(16) . .
C6 Mn2 N12 178.93(18) . .
C5 Mn2 N12 91.58(17) . .
C4 Mn2 N12 89.65(17) . .
N5 Mn2 N12 86.87(12) . .
C6 Mn2 N4 88.67(18) . .
C5 Mn2 N4 95.96(18) . .
C4 Mn2 N4 173.43(17) . .
N5 Mn2 N4 77.43(13) . .
N12 Mn2 N4 92.00(13) . .
O4 C4 Mn2 176.8(4) . .
O5 C5 Mn2 179.3(5) . .
O6 C6 Mn2 178.2(4) . .
C19 N4 C23 117.5(4) . .
C19 N4 Mn2 127.4(3) . .
C23 N4 Mn2 114.8(3) . .
C24 N5 N6 109.5(3) . .
C24 N5 Mn2 116.5(2) . .
N6 N5 Mn2 133.5(2) . .
N5 N6 C26 105.6(3) . .
N5 N6 Mn3 108.0(2) . .
C26 N6 Mn3 114.0(3) . .
N4 C19 C20 122.0(5) . .
C21 C20 C19 119.7(5) . .
C20 C21 C22 118.8(6) . .
C21 C22 C23 120.1(5) . .
N4 C23 C22 121.8(4) . .
N4 C23 C24 113.6(4) . .
C22 C23 C24 124.5(4) . .
N5 C24 C25 109.2(4) . .
N5 C24 C23 115.9(4) . .
C25 C24 C23 134.8(4) . .
C26 C25 C24 104.0(4) . .
N6 C26 C25 111.8(4) . .
N8 Mn3 N11 152.43(11) . .
N8 Mn3 N3 94.59(11) . .
N11 Mn3 N3 103.51(11) . .
N8 Mn3 N6 99.32(11) . .
N11 Mn3 N6 94.89(11) . .
N3 Mn3 N6 107.52(11) . .
N8 Mn3 N10 87.28(11) . .
N11 Mn3 N10 73.23(11) . .
N3 Mn3 N10 87.20(11) . .
N6 Mn3 N10 163.16(11) . .
N8 Mn3 N7 72.66(10) . .
N11 Mn3 N7 85.20(10) . .
N3 Mn3 N7 163.52(11) . .
N6 Mn3 N7 85.29(11) . .
N10 Mn3 N7 81.91(10) . .
C27 N7 C31 118.0(3) . .
C27 N7 Mn3 127.6(2) . .
C31 N7 Mn3 114.0(2) . .
C32 N8 N9 107.3(3) . .
C32 N8 Mn3 116.6(2) . .
N9 N8 Mn3 132.9(2) . .
C34 N9 N8 107.7(3) . .
C34 N9 Mn1 130.5(3) . .
N8 N9 Mn1 120.7(2) . .
N7 C27 C28 123.7(4) . .
C29 C28 C27 118.8(4) . .
C28 C29 C30 119.5(4) . .
C29 C30 C31 119.0(4) . .
N7 C31 C30 120.9(3) . .
N7 C31 C32 116.0(3) . .
C30 C31 C32 123.0(3) . .
N8 C32 C33 110.0(3) . .
N8 C32 C31 118.4(3) . .
C33 C32 C31 131.6(3) . .
C34 C33 C32 104.4(3) . .
N9 C34 C33 110.7(3) . .
C35 N10 C39 118.4(3) . .
C35 N10 Mn3 126.9(3) . .
C39 N10 Mn3 114.7(2) . .
C40 N11 N12 107.6(3) . .
C40 N11 Mn3 116.2(2) . .
N12 N11 Mn3 133.3(2) . .
C42 N12 N11 107.7(3) . .
C42 N12 Mn2 130.3(3) . .
N11 N12 Mn2 121.4(2) . .
N10 C35 C36 122.4(4) . .
C35 C36 C37 119.3(4) . .
C38 C37 C36 119.6(4) . .
C37 C38 C39 118.8(4) . .
N10 C39 C38 121.5(4) . .
N10 C39 C40 115.6(3) . .
C38 C39 C40 122.9(4) . .
N11 C40 C41 109.9(3) . .
N11 C40 C39 119.0(3) . .
C41 C40 C39 131.1(4) . .
C42 C41 C40 104.3(3) . .
N12 C42 C41 110.5(4) . .
C85 C85 C86 85(2) 3_576 .
C85 C85 C86 50.2(14) 3_576 3_576
C86 C85 C86 135.1(14) . 3_576
C87 C86 C85 96(2) . .
C87 C86 C85 141(3) . 3_576
C85 C86 C85 44.9(14) . 3_576
C91 O90 C94 108.5(14) . .
O90 C91 C92 111.0(18) . .
C91 C92 C93 112.7(17) . .
C92 C93 C94 106.1(14) . .
C93 C94 O90 101.2(13) . .
C96 O95 C99 106.6(10) . .
O95 C96 C97 107.6(15) . .
C96 C97 C98 104(2) . .
C99 C98 C97 101.4(14) . .
O95 C99 C98 106.0(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C2 1.800(4) .
Mn1 C1 1.800(5) .
Mn1 C3 1.813(5) .
Mn1 N2 2.027(3) .
Mn1 N9 2.051(3) .
Mn1 N1 2.087(3) .
C1 O1 1.146(4) .
C2 O2 1.147(4) .
C3 O3 1.147(4) .
N1 C11 1.349(5) .
N1 C15 1.358(5) .
N2 C16 1.342(4) .
N2 N3 1.363(4) .
N3 C18 1.359(5) .
N3 Mn3 2.257(3) .
C11 C12 1.367(5) .
C12 C13 1.373(6) .
C13 C14 1.372(6) .
C14 C15 1.382(5) .
C15 C16 1.453(5) .
C16 C17 1.393(5) .
C17 C18 1.375(5) .
Mn2 C6 1.793(5) .
Mn2 C5 1.800(5) .
Mn2 C4 1.808(5) .
Mn2 N5 2.016(3) .
Mn2 N12 2.044(3) .
Mn2 N4 2.095(3) .
C4 O4 1.148(5) .
C5 O5 1.159(5) .
C6 O6 1.152(5) .
N4 C19 1.352(5) .
N4 C23 1.360(5) .
N5 C24 1.347(5) .
N5 N6 1.354(4) .
N6 C26 1.354(5) .
N6 Mn3 2.268(3) .
C19 C20 1.389(7) .
C20 C21 1.365(8) .
C21 C22 1.369(7) .
C22 C23 1.377(6) .
C23 C24 1.438(5) .
C24 C25 1.383(5) .
C25 C26 1.366(6) .
Mn3 N8 2.214(3) .
Mn3 N11 2.217(3) .
Mn3 N10 2.331(3) .
Mn3 N7 2.358(3) .
N7 C27 1.334(4) .
N7 C31 1.345(4) .
N8 C32 1.351(4) .
N8 N9 1.365(4) .
N9 C34 1.339(4) .
C27 C28 1.358(5) .
C28 C29 1.356(6) .
C29 C30 1.375(6) .
C30 C31 1.395(5) .
C31 C32 1.461(5) .
C32 C33 1.380(5) .
C33 C34 1.370(5) .
N10 C35 1.343(5) .
N10 C39 1.346(4) .
N11 C40 1.350(4) .
N11 N12 1.364(4) .
N12 C42 1.343(5) .
C35 C36 1.362(6) .
C36 C37 1.370(6) .
C37 C38 1.367(6) .
C38 C39 1.389(5) .
C39 C40 1.468(5) .
C40 C41 1.384(5) .
C41 C42 1.377(6) .
C85 C85 1.44(3) 3_576
C85 C86 1.57(3) .
C85 C86 2.03(4) 3_576
C86 C87 1.43(3) .
C86 C85 2.03(4) 3_576
O90 C91 1.230(12) .
O90 C94 1.479(14) .
C91 C92 1.27(2) .
C92 C93 1.32(3) .
C93 C94 1.401(19) .
O95 C96 1.323(12) .
O95 C99 1.398(12) .
C96 C97 1.34(2) .
C97 C98 1.41(3) .
C98 C99 1.419(19) .
